[email protected]
CAS 104256-69-1 5-Chloromethyl-1-methyl-1H-[1,2,4]triazole hydrochloride molecular structure lightbox
CAS RN: 104256-69-1

5-Chloromethyl-1-methyl-1H-[1,2,4]triazole hydrochloride

  • Product code: SSC-006014
GET A QUOTE
Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 104256-69-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

104256-69-1 / 5-(chloromethyl)-1-methyl-1,2,4-triazole;hydrochloride

5-(CHLOROMETHYL)-1-METHYL-1H-1,2,4-TRIAZOLE HYDROCHLORIDE | RefChem:530927 | 850-438-9

Standard CAS: 104256-69-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
104256-69-1
Multi CAS
No
Molecular Formula
C4H7Cl2N3
Molecular Weight
168.020000
Exact Mass
167.001703
SMILES
CN1C(=NC=N1)CCl.Cl
InChI
InChI=1S/C4H6ClN3.ClH/c1-8-4(2-5)6-3-7-8;/h3H,2H2,1H3;1H
InChIKey
ZESCZOKYYXYNNQ-UHFFFAOYSA-N
Synonyms
5-(CHLOROMETHYL)-1-METHYL-1H-1,2,4-TRIAZOLE HYDROCHLORIDE RefChem:530927 850-438-9 5-Chloromethyl-1-methyl-1H-[1,2,4]triazole hydrochloride MFCD09863258

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.81
TPSA
30.71

LogP / Solubility

WLOGP
0.98
MLOGP
0.85
XLogP3
0.98
Consensus LogP
0.94
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us